MMsINC Database Search


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MMsINC code: MMs02900417

Type: Ionized
Formula: C₄H₈NO₄S-

SMILES:

S(=O)([O-])CCC([NH3+])C(=O)[O-]

InChI:

InChI=1/C4H9NO4S/c5-3(4(6)7)1-2-10(8)9/h3H,1-2,5H2,(H,6,7)(H,8,9)/p-1/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-16.261 kcal/mol

Physical Properties
Molecular Weight: 166.177 g/mol	logS: 0.04288	SlogP: -3.384	Reactive groups: 0

Topological Properties
Globularity: 0.164458	Sterimol/B1: 2.53687	Sterimol/B2: 2.71034	Sterimol/B3: 3.26021
Sterimol/B4: 4.42521	Sterimol/L: 10.1433

Surface and Volume Properties
Accessible surface: 308.752	Positive charged surface: 169.287	Negative charged surface: 139.465	Volume: 127.125
Hydrophobic surface: 120.536	Hydrophilic surface: 188.216

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02900416
PUBCHEM-ZINC02555654